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89542-33-6 | Benzothiazolium, 3-[(2-methylphenyl)methyl]-, bromide
CAS No: 89542-33-6 Catalog No: AG0040HR MDL No:
Product Description
Catalog Number:
AG0040HR
Chemical Name:
Benzothiazolium, 3-[(2-methylphenyl)methyl]-, bromide
CAS Number:
89542-33-6
Molecular Formula:
C15H14BrNS
Molecular Weight:
320.2474
IUPAC Name:
3-[(2-methylphenyl)methyl]-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C15H14NS.BrH/c1-12-6-2-3-7-13(12)10-16-11-17-15-9-5-4-8-14(15)16;/h2-9,11H,10H2,1H3;1H/q+1;/p-1
InChI Key:
AHMSKVCSRRTCJH-UHFFFAOYSA-M
SMILES:
Cc1ccccc1C[n+]1csc2c1cccc2.[Br-]
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.003g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
320.248g/mol
Monoisotopic Mass:
319.003g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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